[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C26H26F6N4O3S — CID 59447203

IUPAC[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCn1cc(-c2cc(C(F)(F)F)cnc2C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C26H26F6N4O3S/c1-24(2,40(38,39)20-6-4-5-18(11-20)25(27,28)29)17-7-9-36(10-8-17)23(37)22-21(16-13-34-35(3)15-16)12-19(14-33-22)26(30,31)32/h4-6,11-15,17H,7-10H2,1-3H3
InChIKeyZNRQPPGHZFEALY-UHFFFAOYSA-N
MW588.57 g/mol
LogP5.62
Rot. Bonds5

About [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447203) has the molecular formula C26H26F6N4O3S and a molecular weight of 588.57 g/mol. Its IUPAC name is [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID59447203
Molecular FormulaC26H26F6N4O3S
Molecular Weight588.57 g/mol
Exact Mass588.16
IUPAC Name[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCn1cc(-c2cc(C(F)(F)F)cnc2C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C26H26F6N4O3S/c1-24(2,40(38,39)20-6-4-5-18(11-20)25(27,28)29)17-7-9-36(10-8-17)23(37)22-21(16-13-34-35(3)15-16)12-19(14-33-22)26(30,31)32/h4-6,11-15,17H,7-10H2,1-3H3
InChIKeyZNRQPPGHZFEALY-UHFFFAOYSA-N
XLogP5.62
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255690
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256403
[3-phenyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]piperidin-1-yl]methanone
CID 163964633
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 59447203) is [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is Cn1cc(-c2cc(C(F)(F)F)cnc2C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is ZNRQPPGHZFEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N4O3S/c1-24(2,40(38,39)20-6-4-5-18(11-20)25(27,28)29)17-7-9-36(10-8-17)23(37)22-21(16-13-34-35(3)15-16)12-19(14-33-22)26(30,31)32/h4-6,11-15,17H,7-10H2,1-3H3.
What are the key properties of [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 588.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).